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The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB

  • Computational Approaches for Materials Discovery and Development Research Letter
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Abstract

Accelerated Molecular Dynamics (AMD) is used to study complex systems under realistic conditions by extending the timescales accessible by Molecular Dynamics. However, some studies rely instead on driving atomic systems harder with higher temperature, faster growth, etc. We study He bubble growth at a W grain boundary as an illustration of harnessing AMD methods to avoid consequences of over-driving the system. The growth mechanisms observed for a He bubble grown under realistic conditions are compared to bubbles-grown orders of magnitude faster, at rates typical of conventional molecular dynamics simulations. We find that progressive growth mechanisms and bubble structures depend on the rate at which the bubble is grown providing further evidence that care must be taken when simulating the dynamics of driven systems such as this one.

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Data availability

Data from this work are available upon reasonable request.

References

  1. Y. Mishin, A. Suzuki, B. Uberuaga, A. Voter, Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics. Phys. Rev. B 75(22), 224101 (2007)

    Article  Google Scholar 

  2. L. Sandoval, D. Perez, B.P. Uberuaga, A.F. Voter, Competing kinetics and he bubble morphology in w. Phys. Rev. Lett. 114(10), 105502 (2015)

    Article  Google Scholar 

  3. D. Perez, B.P. Uberuaga, A.F. Voter, The parallel replica dynamics method—coming of age. Comput Mater Sci 100, 90–103 (2015). https://doi.org/10.1016/j.commatsci.2014.12.011

    Article  CAS  Google Scholar 

  4. V.P. Budaev, Results of high heat flux tests of tungsten divertor targets under plasma heat loads expected in iter and tokamaks (review). Phys. At. Nucl. 79, 1137–1162 (2016). https://doi.org/10.1134/S106377881607005X

    Article  CAS  Google Scholar 

  5. L. Sandoval, D. Perez, B.P. Uberuaga, A.F. Voter, An overview of recent standard and accelerated molecular dynamics simulations of helium behavior in tungsten. Materials 12(16), 2500 (2019)

    Article  CAS  Google Scholar 

  6. N. Mathew, D. Perez, E. Martinez, Atomistic simulations of helium, hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten. Nucl. Fusion 60(2), 026013 (2020)

    Article  CAS  Google Scholar 

  7. S. Blondel, D.E. Bernholdt, K.D. Hammond, B.D. Wirth, Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces. Nucl. Fusion 58(12), 126034 (2018)

    Article  Google Scholar 

  8. X. Yang, A. Hassanein, Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten. J. Nucl. Mater. 434(1–3), 1–6 (2013)

    Article  CAS  Google Scholar 

  9. L. Hu, K.D. Hammond, B.D. Wirth, D. Maroudas, Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten. J. Appl. Phys. 118(16), 163301 (2015)

    Article  Google Scholar 

  10. X.-Y. Liu, B.P. Uberuaga, D. Perez, A.F. Voter, New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study. Mater. Res. Lett. 6(9), 522–530 (2018). https://doi.org/10.1080/21663831.2018.1494637

    Article  CAS  Google Scholar 

  11. A.F. Voter, Parallel replica method for dynamics of infrequent events. Phys. Rev. B 57, 13985–13988 (1998). https://doi.org/10.1103/PhysRevB.57.R13985

    Article  Google Scholar 

  12. F.-B. Li, G. Ran, N. Gao, S.-Q. Zhao, N. Li, Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics. Chin. Phys. B 28(8), 085203 (2019)

    Article  CAS  Google Scholar 

  13. L. Yang, F. Gao, R.J. Kurtz, X. Zu, S. Peng, X. Long, X. Zhou, Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: a molecular dynamics study. Acta Mater. 97, 86–93 (2015)

    Article  CAS  Google Scholar 

  14. J. Hetherly, E. Martinez, M. Nastasi, A. Caro, Helium bubble growth at bcc twist grain boundaries. J. Nucl. Mater. 419(1), 201–207 (2011). https://doi.org/10.1016/j.jnucmat.2011.08.009

    Article  CAS  Google Scholar 

  15. G. De Temmerman, K. Bystrov, R.P. Doerner, L. Marot, G.M. Wright, K.B. Woller, D.G. Whyte, J.J. Zielinski, Helium effects on tungsten under fusion-relevant plasma loading conditions. J. Nucl. Mater. 438, 78–83 (2013). https://doi.org/10.1016/j.jnucmat.2013.01.012

    Article  CAS  Google Scholar 

  16. A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier, P.J. ’t Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, R. Shan, M.J. Stevens, J. Tranchida, C. Trott, S.J. Plimpton, Lammps—a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun. 271, 108171 (2022). https://doi.org/10.1016/j.cpc.2021.108171

    Article  CAS  Google Scholar 

  17. C. Le Bris, T. Lelievre, M. Luskin, D. Perez, A mathematical formalization of the parallel replica dynamics (2012)

  18. N. Juslin, B. Wirth, Interatomic potentials for simulation of HE bubble formation in W. J. Nucl. Mater. 432(1–3), 61–66 (2013)

    Article  CAS  Google Scholar 

  19. M.-C. Marinica, L. Ventelon, M. Gilbert, L. Proville, S. Dudarev, J. Marian, G. Bencteux, F. Willaime, Interatomic potentials for modelling radiation defects and disloca- tions in tungsten. J Phys 25(39), 395502 (2013)

    Google Scholar 

  20. T. Frolov, Q. Zhu, T. Oppelstrup, J. Marian, R.E. Rudd, Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects. Acta Mater. 159, 123–134 (2018). https://doi.org/10.1016/j.actamat.2018.07.051

    Article  CAS  Google Scholar 

  21. A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool. Modell. Simul. Mater. Sci. Eng. (2010). https://doi.org/10.1088/0965-0393/18/1/01501

    Article  Google Scholar 

  22. M. Bouda, J.S. Caplan, J.E. Saiers, Box- counting dimension revisited: presenting an efficient method of minimizing quantization error and an assessment of the self-similarity of structural root systems. Front. Plant Sci. 7, 149 (2016)

    Article  Google Scholar 

  23. C.A. Schneider, W.S. Rasband, K.W. Eliceiri, Nih image to imagej: 25 years of image analysis. Nat. Methods 9(7), 671–675 (2012)

    Article  CAS  Google Scholar 

  24. G. Henkelman, B.P. Uberuaga, H. Jonsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113(22), 9901–9904 (2000)

    Article  CAS  Google Scholar 

  25. D. Perez, T. Vogel, B.P. Uberuaga, Diffusion and transformation kinetics of small helium clusters in bulk tungsten. Phys. Rev. B 90(1), 014102 (2014)

    Article  CAS  Google Scholar 

  26. M.S. Abd El Keriem, D.P. Van Der Werf, F. Pleiter, Trap mutation in He-doped ion-implanted tungsten. Hyperfine Interact. 79(1), 787–791 (1993)

    Article  CAS  Google Scholar 

  27. J. Boisse, C. Domain, C.S. Becquart, Modelling self trapping and trap mutation in tungsten using DFT and molecular dynamics with an empirical potential based on DFT. J. Nucl. Mater. 455(1–3), 10–15 (2014)

    Article  CAS  Google Scholar 

Download references

Acknowledgments

The authors wish to thank Timofey Frolov for providing the GB structures used in this work. This research harnessed the computing resources at NERSC, a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory. Specifically, the early user program for NERSC’s Perlmutter system proved invaluable in the computational part of this work.

Funding

PH, DP, and BPU received funding as part of the Scientific Discovery through Advanced Computing (SciDAC) program, which is jointly sponsored by the Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) programs within the US Department of Energy, Office of Science. Research supported by the US Department of Energy under DE-AC05-00OR22725. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. 89233218CNA000001). MH received no funding.

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Authors and Affiliations

  1. Material Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Peter Hatton & Blas Pedro Uberuaga

  2. School of Mathematics & Statistics, University of Glasgow, Glasgow, G12 8QQ, UK

    Matthew Hatton

  3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Danny Perez

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  1. Peter Hatton
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Correspondence to Peter Hatton.

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Hatton, P., Hatton, M., Perez, D. et al. The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB. MRS Communications 12, 1103–1110 (2022). https://doi.org/10.1557/s43579-022-00258-6

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